Dear GMX users, it is recommended the use of two-step procedure for decoupling the solute from the solvent in hydration free energy calculation: first decreasing the charges in the solute, without soft core, and after that, the same procedure is used for the LJ interactions.
In version Gromacs 4, how can I do this by using the options couple-moltype(lambda0,lambda1,intramol)? I'm unsure about the use of these options for this purpose. Thanks eef _______________________________________ Eudes Eterno Fileti Centro de Ciências Naturais e Humanas Universidade Federal do ABC — CCNH Av. dos Estados, 5001 Santo André - SP - Brasil CEP 09210-971 +55.11.4437-0196 http://fileti.ufabc.edu.br
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